Computational NMR: from semiempirical spectral simulations to advanced ab initio calculations

In the present review, a survey of chemical applications of semiempirical spectral simulations, DFT, and non-empirical NMR calculations based on the current most popular computational protocols are presented. Dozens of NMR simulative and iterative codes like classical LAOCOON, VALISA, PANIC, and ANATOLIA were well established and are widely used nowadays in the practice of NMR spectral analyses. On the other hand, a number of DFT spectral simulations together with advanced ab initio methods like SOPPA, SOPPA(CC2), SOPPA(CCSD), CCSD, and CCSD(T) are extensively exploited in computational NMR. In particular, an alliance of the state-of-the-art computational protocols with the vivid examples of practical spectral analysis is presented and discussed.